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Table 5
Harmonic and fundamental vibrational frequencies (in cm–1) and intensities (in km mol–1) of c-C3 (CN)2.
| Mode | Description | F12-DZ | F12-DZ-cCR | F12-TZ | B3LYP/TZ |
|---|---|---|---|---|---|
| ω1 (a1) | Symmetric C-N stretch | 2282.4 | 2289.0 | 2284.3 | 1 |
| ω2 (b2) | Antisymmetric C-N stretch | 2278.7 | 2285.4 | 2280.6 | 2 |
| ω3 (a1) | C3-C2 stretch | 1800.6 | 1807.1 | 1802.6 | 1 |
| ω4 (a1) | C1 -C2+ C1 -C3 | 1248.3 | 1253.6 | 1250.4 | 41 |
| ω5 (b2) | C1 -C2 – C1 -C3 | 1220.1 | 1225.5 | 1223.6 | 12 |
| ω6 (b2) | In-plane antisymmetric C2-C1 -C3 bend | 770.1 | 773.7 | 772.1 | 2 |
| ω7 (a1) | In-plane symmetric bend | 662.3 | 664.5 | 663.9 | 2 |
| ω8 (a2) | C2 and C3 Out-of-plane antisymmetric bend | 640.8 | 642.5 | 643.7 | - |
| ω9 (b2) | C1-C2-N6 -C1-C3-N7 bend | 552.6 | 556.0 | 555.3 | 1 |
| ω10 (b1) | C4 and C6 out-of-plane motion | 465.3 | 465.3 | 467.8 | 1 |
| ω11 (a1) | C1-C2-N6 + C1-C3-N7 bend | 451.0 | 452.3 | 453.5 | 2 |
| ω12 (b2) | C4 and C5 antisymmetric in-plane bend | 242.6 | 243.5 | 243.7 | 11 |
| ω13 (a2) | C2-C4-N6 + C3-C5-N7 out-of-plane bend | 240.0 | 240.0 | 240.6 | - |
| ω14 (b1) | C2-C4-N6 – C3-C5-N7 in-plane symmetric bend | 180.2 | 180.4 | 180.3 | 39 |
| ω15 (a1) | C2-C4-N6 – C3-C5-N7 out-of-plane bend | 99.0 | 99.4 | 99.0 | 6 |
| v1(a1) | Symmetric C-N stretch | 2241.9 | 2249.1 | 2243.2 | 1 |
| v2 (b2) | Antisymmetric C-N stretch | 2240.5 | 2241.2 | 2238.5 | 2 |
| v3 (a1) | C3-C2 Stretch | 1771.6 | 1773.8 | 1771.7 | 1 |
| v4 (a1) | C1 -C2 + C1 -C3 | 1205.2 | 1216.4 | 1218.3 | 37 |
| v5 (b2) | C1 -C2 – C1 -C3 | 1177.7 | 1154.8 | 1172.5 | 10 |
| v6 (b2) | In-plane antisymmetric C2-C1 -C3 bend | 755.5 | 741.3 | 748.8 | 1 |
| v7 (a1) | In-plane symmetric motion | 648.9 | 654.8 | 654.0 | 1 |
| v8 (a2) | C2 and C3 out-of-plane atisymmetric bBend | 359.9 | 690.5 | 540.7 | - |
| v9 (b2) | C1-C2-N6 -C1-C3-N7 bend | 539.6 | 518.4 | 529.9 | 1 |
| v10(b1) | C4 and C6 out-of-plane motion | 440.5 | 476.6 | 389.8 | 1 |
| v11(a1) | C1-C2-N6 + C1-C3-N7 bend | 446.4 | 447.6 | 440.1 | 2 |
| v12(b2) | C4 and C5 antisymmetric in-plane bend | 234.6 | 214.9 | 221.3 | 11 |
| v13(a2) | C2-C4-N6 + C3-C5-N7 out-of-plane bend | 200.5 | 264.8 | 197.4 | – |
| v14(b1) | C2-C4-N6 - C3-C5-N7 in-plane symmetric bend | 141.6 | 261.2 | 69.4 | 38 |
| v15(a1) | C2-C4-N6 - C3-C5-N7 out-of-plane bend | 92.7 | 98.1 | 101.7 | 6 |
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